1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-pyridin-3-ylthiourea
Formula:C15H13N4BrS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-pyridin-3-ylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-pyridin-3-ylthiourea |
| MolecularFormula | C15H13N4BrS |
| Smiles | S=C(Nc1cnccc1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C15H13BrN4S/c16-13(9-12-5-2-1-3-6-12)10-18-20-15(21)19-14-7-4-8-17-11-14/h1-11H,(H2,19,20,21) |
| InChIK | RVIBKVOLBCJGKJ-UHFFFAOYSA-N |
| TotalMolweight | 361.266 |
| Molweight | 361.266 |
| MonoisotopicMass | 360.004427 |
| CLogP | 3.2022 |
| CLogS | -4.651 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 255.51 |
| Relative PSA | 0.28727 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -2.8075 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-pyridin-3-ylthiourea | 2 - 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-pyridin-3-ylthiourea
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